CID 455869

Chembl83739

Structural Information

Molecular Formula
C32H43N3O4
SMILES
CCC(CC)C(=O)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H43N3O4/c1-6-24(7-2)29(37)27-21-33-30(34-27)25(18-22-14-10-8-11-15-22)20-28(36)26(19-23-16-12-9-13-17-23)35-31(38)39-32(3,4)5/h8-17,21,24-26,28,36H,6-7,18-20H2,1-5H3,(H,33,34)(H,35,38)/t25-,26+,28+/m1/s1
InChIKey
WYCRAEHADWCWDX-PBWSGDRGSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[5-(2-ethylbutanoyl)-1H-imidazol-2-yl]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.3254 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.33268 233.6
[M+Na]+ 556.31462 230.7
[M-H]- 532.31812 236.3
[M+NH4]+ 551.35922 234.9
[M+K]+ 572.28856 226.9
[M+H-H2O]+ 516.32266 222.9
[M+HCOO]- 578.32360 243.0
[M+CH3COO]- 592.33925 247.4
[M+Na-2H]- 554.30007 226.6
[M]+ 533.32485 233.9
[M]- 533.32595 233.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.